idoldog wrote: > recently, i was puzzled by an issue about energy level of different systems. > what i studied was doped perovskite-type crystal. because there were two > elements i used to dope, i got some different systems. For example, in > La-doped system, it must contain the element La, however, in Mo-doped system, > there is Mo dopant atoms instead of La impurity. Some scientists say its zero > energy is arbitrariness, so one must preform some alignment procedure.
> so my question is: > 2. i have got a lot of Fermi level with different systems. Can they compare > with each other? or should i preform some alignment procedure? how to do? > Someone tell me that one usually treat the top of valence band each systems > as zero energy. is that right? Some work about alignment of band structures has been done by Pasquarello's group recently. You may have a look at this paper and similar ones: A. Alkauskas, P. Broqvist, and A. Pasquarello, Defect Energy Levels in Density Functional Calculations: Alignment and Band Gap Problem, Phys. Rev. Lett. 101, 046405 (2008). You may find useful this link as well http://www.cecam.org/workshop-291.html HTH GS > Li Fei > 2010-04-13 > > > -- > > ????? ?? > ?????????????? Could you please include your affiliation in non-Chinese characters? Unfortunately many of us cannot understand Chinese alphabeth... o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
